GENERAL INFO

Title: 000252442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -539.213124926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4582 -1.8048 2.1965 5.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3361 -70.3747 -70.0545 -3.5745 6.0808 0.7342

JOB |

Energies

Energy Value Units
SCF Done: -539.213121302 Eh
Zero-point correction 0.221914 Eh
Thermal correction to Energy 0.231911 Eh
Thermal correction to Enthalpy 0.232855 Eh
Thermal correction to Gibbs Free Energy 0.187021 Eh
Sum of electronic and zero-point Energies -538.991207 Eh
Sum of electronic and thermal Energies -538.981210 Eh
Sum of electronic and thermal Enthalpies -538.980266 Eh
Sum of electronic and thermal Free Energies -539.026100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4381 1.6845 2.3286 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4887 -70.2883 -70.3296 -3.2440 -6.5374 -0.8369

Report data Creative Commons License
This HTML file Creative Commons License